Geometry & MOs

Info

ID:	50232
PubChem CID:	12012746
Reduced:	NSO2H21C23 (1)
Stoich.:	ABC2D21E23 (1)
Weight, g/mol:	394.163637
ΔH_f, kcal/mol:	29.88
Dipole, Da:	6.16
IP(EA), eV:	-9.2(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2R,5S,6S,7R,8S)-1,11,11-trimethyl-6-(4-methylphenyl)sulfonyl-3-thiatricyclo[6.2.1.02,7]undecan-5-yl]methanol

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C(C2C3=CC=CC=C3)/C=C/C4=CC=CC=C4

DOS

IR

Vibrations